ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C25H26FN5O3 — CID 118016610

IUPACethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccccc3F)CC2)nc1
InChIInChI=1S/C25H26FN5O3/c1-2-34-22(32)18-16-27-23(28-17-18)30-25(19-8-4-3-5-9-19)12-14-31(15-13-25)24(33)29-21-11-7-6-10-20(21)26/h3-11,16-17H,2,12-15H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyISQJCDRJZZFQDQ-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.43
Rot. Bonds6

About ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016610) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016610
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Nameethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccccc3F)CC2)nc1
InChIInChI=1S/C25H26FN5O3/c1-2-34-22(32)18-16-27-23(28-17-18)30-25(19-8-4-3-5-9-19)12-14-31(15-13-25)24(33)29-21-11-7-6-10-20(21)26/h3-11,16-17H,2,12-15H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyISQJCDRJZZFQDQ-UHFFFAOYSA-N
XLogP4.43
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561163
4-[(2,6-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 10071935
4-[(2,5-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561130
[4-[[[5-[(4-Fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid
CID 56839499
4-[(2,3-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561128
4-[(2,4-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561129
4-[(3,5-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561161
2-(4-Morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561162
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
4-Benzylamino-2-{[4-(1-methylpiperidin-4-yl)phenyl]-amino}pyrimidine-5-carboxamide
CID 44561474
4-[(2-Fluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016610) is ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3ccccc3F)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is ISQJCDRJZZFQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-2-34-22(32)18-16-27-23(28-17-18)30-25(19-8-4-3-5-9-19)12-14-31(15-13-25)24(33)29-21-11-7-6-10-20(21)26/h3-11,16-17H,2,12-15H2,1H3,(H,29,33)(H,27,28,30).
What are the key properties of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).